N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

C18H21BrN2O4S — CID 60513132

IUPACN-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(Br)cc2O)c(C)c1
InChIInChI=1S/C18H21BrN2O4S/c1-11-8-12(2)18(13(3)9-11)26(24,25)20-7-6-17(23)21-15-5-4-14(19)10-16(15)22/h4-5,8-10,20,22H,6-7H2,1-3H3,(H,21,23)
InChIKeyAKCYQOWXUGCQDJ-UHFFFAOYSA-N
MW441.35 g/mol
LogP3.39
Rot. Bonds6

About N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (PubChem CID 60513132) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
PubChem CID60513132
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC NameN-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(Br)cc2O)c(C)c1
InChIInChI=1S/C18H21BrN2O4S/c1-11-8-12(2)18(13(3)9-11)26(24,25)20-7-6-17(23)21-15-5-4-14(19)10-16(15)22/h4-5,8-10,20,22H,6-7H2,1-3H3,(H,21,23)
InChIKeyAKCYQOWXUGCQDJ-UHFFFAOYSA-N
XLogP3.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 51166424
N-(5-amino-2-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 120569314
N-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26577512
N-(2-fluorophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26584303
N-(2,4-dimethoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 27253650
N-(4-bromo-2-methylphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17225649
N-(2-amino-5-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 119420945
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521
3-[(4-bromophenyl)sulfonylamino]-N-(2-fluoro-4-methylphenyl)propanamide
CID 26687643
N-(4-ethoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26561482
N-(4-bromo-2-hydroxyphenyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 60513205
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2-hydroxy-4-methylphenyl)propanamide
CID 24540770

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (CID 60513132) is N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(Br)cc2O)c(C)c1.
What is the InChIKey of N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The InChIKey is AKCYQOWXUGCQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-11-8-12(2)18(13(3)9-11)26(24,25)20-7-6-17(23)21-15-5-4-14(19)10-16(15)22/h4-5,8-10,20,22H,6-7H2,1-3H3,(H,21,23).
What are the key properties of N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide has a molecular weight of 441.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 60513132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).